Related papers: Accelerating molecular vibrational spectra simulat…

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

Simulation of reasonable timescales for any long physical process using molecular dynamics (MD) is a major challenge in computational physics. In this study, we have implemented an approach based on multi-fidelity physics informed neural…

Nitrogen-vacancy (NV) centers in diamond are a versatile quantum sensing platform for high sensitivity measurements of magnetic fields, temperature and strain with nanoscale spatial resolution. A common bottleneck is the analysis of…

Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…

Mixed-integer linear programming (MILP) is widely employed for modeling combinatorial optimization problems. In practice, similar MILP instances with only coefficient variations are routinely solved, and machine learning (ML) algorithms are…

This study introduces a pioneering machine learning (ML)-based approach for predicting the impact of nanoparticle (NP) carriers on the functionality of attached small biomolecules. It was hypothesised that NP interactions induce measurable…

The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise…

Hybrid analog-digital signal processing (HSP) is an enabling technology to harvest the potential of millimeter-wave (mmWave) massive-MIMO communications. In this paper, we present a general deep learning (DL) framework for efficient design…

Near-infrared (NIR) spectroscopy is a non-invasive, low-cost, reagent-less, and rapid technique to measure chemical concentrations in a wide variety of sample types. However, extracting concentration information from the NIR spectrum…

Two-dimensional (2D) materials have attracted extensive attention due to their unique characteristics and application potentials. Raman spectroscopy, as a rapid and non-destructive probe, exhibits distinct features and holds notable…

Implicit Neural Representations (INRs) have recently exhibited immense potential in the field of scientific visualization for both data generation and visualization tasks. However, these representations often consist of large multi-layer…

In recent years, artificial neural networks and their applications for large data sets have became a crucial part of scientific research. In this work, we implement the Multilayer Perceptron (MLP), which is a class of feedforward artificial…

Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the…

Representing a signal as a continuous function parameterized by neural network (a.k.a. Implicit Neural Representations, INRs) has attracted increasing attention in recent years. Neural Processes (NPs), which model the distributions over…

A procedure is described for storing a 2D pattern consisting of 32x32 = 1024 bits in a spin state of a molecular system and then retrieving the stored information as a stack of NMR spectra. The system used is a nematic liquid crystal, the…

Molecular-orbital-based machine learning (MOB-ML) enables the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. Here, we present the derivation, implementation, and numerical demonstration of MOB-ML…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Traditional force-fields cannot model chemical reactivity, and suffer from low generality without re-fitting. Neural network potentials promise to address these problems, offering energies and forces with near ab-initio accuracy at low…

Atmospheric retrieval determines the properties of an atmosphere based on its measured spectrum. The low signal-to-noise ratio of exoplanet observations require a Bayesian approach to determine posterior probability distributions of each…

Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…